Accuracy

Pd(IV)N2Cl4 (BOKHAK)   5257 Pd(IV)N2Cl4 (BOKHAK)

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    #  Species Formula
  5247 cis-Pd(PPh3)2Cl2C36H30P2Cl2Pd
  5248 trans-Pd(Cl)2(SEt2)2C8H20S2Cl2Pd
  5249 trans-Pd(Cl)2(SEt2)2 (Geo)C8H20S2Cl2Pd
  5250 Pd(II)(CO)Cl3(-) (KATPEA) (Geo)COCl3Pd
  5251 Pd(II)(CO)Cl3(-) (KATPEA)COCl3Pd
  5252 Palladium(II) tetrachlorideCl4Pd
  5253 Pd(II)Cl4(2-) (AVUKOR) (Geo)Cl4Pd
  5254 Pd(II)Cl4(2-) (AVUKOR)Cl4Pd
  5255 Palladium(II) tetrachloride (Geo)Cl4Pd
  5256 Pd(IV)N2Cl4 (BOKHAK) (Geo)C10H8N2Cl4Pd
  5257 Pd(IV)N2Cl4 (BOKHAK) C10H8N2Cl4Pd
  5258 Pd(IV)Cl6(2-) (JIZLOT) (Geo)Cl6Pd
  5259 Pd(IV)Cl6(2-) (JIZLOT)Cl6Pd
  5260 Palladium(II) dibromideBr2Pd
  5261 Palladium(II) dibromide (Geo)Br2Pd
  5262 Pd(II)Br2N2 (MACGON) (Geo)C10H9N3Br2Pd
  5263 PdC2Br2 (AMIPER) (Geo)C9H12N4Br2Pd
  5264 PdC2Br2 (AMIPER)C9H12N4Br2Pd
  5265 Pd(II)(CO)Br3(-) (KATPIE) (Geo)COBr3Pd
  5266 Pd(II)(CO)Br3(-) (KATPIE)COBr3Pd
  5267 Palladium tetrabromide (Geo)Br4Pd


ΔHf: 3.5 kcal/mol,     REF: Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
  
 UHF PM7
Pd(IV)N2Cl4 (BOKHAK)
 H=3.5 HR=PW91D
 Pd     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
 Cl     2.28690065 +1    0.0000000 +0    0.0000000 +0     1     0     0
 Cl     2.28659738 +1   86.7160284 +1    0.0000000 +0     1     2     0
 Cl     2.20823022 +1   95.8908898 +1  -96.5399862 +1     1     2     3
 Cl     2.20877505 +1   96.7723540 +1 -167.9410862 +1     1     2     4
  N     2.12992835 +1   83.2321807 +1 -174.4556512 +1     1     5     2
  N     2.13142469 +1   98.0395514 +1  179.4206004 +1     1     2     3
  C     1.34885895 +1  124.0597402 +1 -179.8990387 +1     6     1     7
  C     1.40081083 +1  121.9747386 +1  179.5460681 +1     8     6     1
  C     1.39093896 +1  118.9364266 +1   -0.0212658 +1     9     8     6
  C     1.39712643 +1  119.4508745 +1    0.0662039 +1    10     9     8
  C     1.36988156 +1  116.7266304 +1  179.6122387 +1     6     1     8
  C     1.37009099 +1  116.6358527 +1  179.5107943 +1     7     1     2
  C     1.39684838 +1  121.4260061 +1 -179.8685890 +1    13     7     1
  C     1.39704357 +1  119.0464801 +1   -0.0013904 +1    14    13     7
  C     1.39088035 +1  119.4244109 +1    0.0073093 +1    15    14    13
  C     1.34889237 +1  124.2103771 +1 -179.8718866 +1     7     1    13
  H     1.10650201 +1  115.2268361 +1 -179.9645321 +1     8     6     9
  H     1.08988895 +1  119.9037789 +1 -179.9751444 +1     9     8    10
  H     1.09138949 +1  120.5947348 +1  179.9723527 +1    10     9    11
  H     1.08860752 +1  120.1200069 +1  179.9594059 +1    11    10     9
  H     1.08855480 +1  120.7857346 +1  179.9762955 +1    14    13    15
  H     1.09139078 +1  119.9969072 +1  179.9910771 +1    15    14    16
  H     1.08991005 +1  121.1866211 +1  179.9763931 +1    16    15    14
  H     1.10646664 +1  115.2881869 +1   -0.1752563 +1    17     7     1